Ligand profile

ZINC95929444

Virtual-screening candidate from ZINC.

Bound to: VK055_1044 — quinone oxidoreductase domain protein

Via homolog UniProt Q8N4Q0 Formula C₁₁H₈Cl₂N₂O₂S
Tanimoto 0.52
Mol. weight 303.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95929444
UniProt (similar protein)
Q8N4Q0
Tanimoto
0.524
Target protein
VK055_1044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 303.17 Da
LogP (Crippen) 3.82
H-bond donors 2
H-bond acceptors 4
TPSA 62.22 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.09
Formula C₁₁H₈Cl₂N₂O₂S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 62.2
  • −1 ≤ LogP ≤ 5 3.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 303.2
  • LogP ≤ 5 3.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 62.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)Cc1csc(Nc2c(Cl)cccc2Cl)n1
InChI 
InChI=1S/C11H8Cl2N2O2S/c12-7-2-1-3-8(13)10(7)15-11-14-6(5-18-11)4-9(16)17/h1-3,5H,4H2,(H,14,15)(H,16,17)
InChIKey 
BJJJREALTBRSPP-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
DIF
Homolog
Q8N4Q0

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1044.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)